MassBank Record: RP018103



 Daidzein; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP018103
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 181

CH$NAME: Daidzein CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H10O4 CH$EXACT_MASS: 254.0579 CH$SMILES: O=C\1c3c(O/C=C/1c2ccc(O)cc2)cc(O)cc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: CHEBI 28197 CH$LINK: KEGG C10208 CH$LINK: LIPIDMAPS LMPK12050038 CH$LINK: PUBCHEM CID:5281708 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4445025
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.586 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 255.065 MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0f7p-3920000000-6a5968e385329b9c1830 PK$NUM_PEAK: 149 PK$PEAK: m/z int. rel.int. 46.005 98 5 48.9922 42 2 50.0471 46 2 56.0254 38 2 63.0804 54 2 67.0545 74 4 70.0779 38 2 73.0519 58 3 74.0109 44 2 77.0108 36 1 77.0228 56 3 77.9981 72 3 80.049 66 3 81.0328 3032 167 82.0366 244 13 83.0452 58 3 83.9949 40 2 85.028 38 2 86.0722 52 2 88.0753 50 2 91.0536 18048 999 92.0264 64 3 92.0575 798 44 92.9818 58 3 93.0578 54 2 93.0654 72 3 95.0233 70 3 102.9899 44 2 103.0543 152 8 104.0698 70 3 105.0325 676 37 106.0412 852 47 107.046 134 7 109.038 64 3 112.0313 54 2 115.0541 258 14 116.0586 84 4 117.0335 50 2 117.0689 38 2 118.041 214 11 119.0012 94 5 119.0488 1132 62 119.0603 136 7 120.0408 40 2 120.0541 54 2 121.0275 536 29 122.0324 36 1 123.0316 38 2 123.039 60 3 123.9912 36 1 124.017 68 3 125.9834 44 2 125.9977 110 6 126.9891 42 2 127.0395 126 6 127.0552 38 2 127.0763 52 2 128.0615 1022 56 129.0286 78 4 129.0707 704 38 131.0481 504 27 132.0178 66 3 132.0668 46 2 133.0895 58 3 134.0352 240 13 135.9894 88 4 137.0224 2530 140 138.0266 330 18 142.0781 78 4 143.0014 38 2 143.0847 208 11 144.0054 38 2 144.0576 96 5 145.0277 648 35 145.0641 104 5 147.0441 124 6 148.0479 48 2 149.0231 290 16 149.0552 48 2 150.0272 44 2 151.0151 68 3 151.0287 52 2 151.0393 66 3 151.0542 750 41 152.0611 6944 384 153.0689 5822 322 154.0737 494 27 155.0489 170 9 155.0575 156 8 155.0688 52 2 156.0576 60 3 157.0645 1022 56 158.0683 178 9 159.0445 96 5 160.0299 42 2 163.0396 38 2 163.0546 190 10 164.0621 54 2 165.0699 328 18 166.072 38 2 167.0323 40 2 168.0571 144 7 169.0644 684 37 169.9873 44 2 171.0797 2096 116 172.0127 36 1 172.0284 52 2 175.017 42 2 175.0381 142 7 178.0634 56 3 179.0592 194 10 181.0646 14422 798 182.0697 1928 106 183.0405 106 5 183.0748 310 17 183.0902 38 2 184.0516 1824 100 185.0248 102 5 185.0583 514 28 186.0456 66 3 186.0618 226 12 187.0409 128 7 187.061 64 3 190.9968 40 2 197.0596 1450 80 198.0667 1492 82 199.0751 10930 605 200.0471 106 5 201.0648 58 3 208.0101 58 3 208.0506 48 2 209.0599 950 52 210.0202 54 2 210.0318 104 5 210.0694 472 26 211.0754 212 11 212.0462 332 18 213.0543 206 11 219.046 62 3 225.0525 464 25 226.063 238 13 227.07 4296 237 235.0695 52 2 237.0552 2598 143 238.026 58 3 238.0588 664 36 239.0564 46 2 255.0649 4206 232 257.0671 234 12 //